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BDBM748330

E3L038786
Internal ID: BDB038786
Activity data available Local docking-ready structure
Dock with Q8IWV7 Dock with Q8IWV8
Structure
/e3_file/ligand_db/generated/BDB038786/BDB038786.sdf
Basic Properties
Compound ID
E3L038786
Internal ID
BDB038786
Molecular formula
C18H20N4O5
Molecular weight
372.381000
Exact mass
372.143370
XLogP
0.3830
TPSA
161.5800
HBA / HBD
6 / 4
Rotatable bonds
8
Heavy atoms / rings
27 / 2
Activity summary
Ki > 100000.00000000 nM
2 activity record(s) imported
InChIKey
MYTKKJLHGLDUJF-KBPBESRZSA-N
SMILES
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)c([N+](=O)[O-])c1
Aliases
BDBM748330 (preferred) (2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanamide (source_name) BDBM748330 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q8IWV7 UBR1
E3 ubiquitin-protein ligase UBR1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM748330 medium
; target=E3 ubiquitin-protein ligase UBR1
Q8IWV8 UBR2;C6orf133;KIAA0349
E3 ubiquitin-protein ligase UBR2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM748330 medium
; target=E3 ubiquitin-protein ligase UBR2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748330 Open - 10.7270/Q26D5ZKQ
PubChem CID176780162 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)c([N+](=O)[O-])c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038786/BDB038786.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038786/BDB038786.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038786/BDB038786.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038786/BDB038786.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038786/BDB038786.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase UBR1
Q8IWV7
E3 ligase component 		BindingDB:BDBM748330 Ki >100000 nM Low DOI: 10.7270/Q26D5ZKQ 1
E3 ubiquitin-protein ligase UBR2
Q8IWV8
E3 ligase component 		BindingDB:BDBM748330 Ki >100000 nM Low DOI: 10.7270/Q26D5ZKQ 1